CID 141581

2-(n-heptanoyl)thiophene

Structural Information

Molecular Formula

C₁₁H₁₆OS

SMILES

CCCCCCC(=O)C1=CC=CS1

InChI

InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3

InChIKey

BDNFJEMAAFFMFH-UHFFFAOYSA-N

Compound name

1-thiophen-2-ylheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 196.0922 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.099476	146.0
[M+Na]+	219.081418	152.9
[M-H]-	195.084924	149.5
[M+NH4]+	214.126023	167.8
[M+K]+	235.055358	150.3
[M+H-H2O]+	179.089460	140.3
[M+HCOO]-	241.090401	164.7
[M+CH3COO]-	255.106051	183.4
[M+Na-2H]-	217.066866	146.1
[M]+	196.09165142	149.8
[M]-	196.09274858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe